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1.
2.
For the NO molecule, modelled as a Morse oscillator, time-dependent (TD) nuclear Schr?dinger equation has been numerically
solved for the multiphoton vibrational dynamics of the molecule under a far-infrared laser of wavelength 10503 nm, and four
different intensities,I = 1 × 108, 1 × 1013, 5 × 1016, and 5 × 1018 W cm−2 respectively. Starting from the vibrational ground state at zero time, various TD quantities such as the norm, dissociation
probability, potential energy curve and dipole moment are examined. Rich high-harmonics generation (HHG) spectra and above-threshold
dissociation (ATD) spectra, due to the multiphoton interaction of vibrational motions with the laser field, and consequent
elevation to the vibrational continuum, have been obtained and analysed.
Dedicated to Professor C N R Rao on his 70th birthday
An erratum to this article is available at . 相似文献
3.
P. V. Bharatam Amita D. Kaur P. Senthil Kumar 《International journal of quantum chemistry》2006,106(5):1237-1249
The potential energy surface (PES) of thionylimide has been searched using ab initio MO and density functional calculations. The electronic structures of the isomers of HNSO have been studied using the HF/6‐31+G*, MP2(full)/6‐31+G*, and B3LYP/6‐31+G* levels. Final energies of these molecules have been calculated at the high‐accuracy G2 and CBS‐Q levels. The probable pathways of isomerization of thionylimide to its isomers (e.g., thiocyanic acid, HONS, nitrosothiols) have been explored by studying the three‐ or four‐membered transition states. This study identified total eight possible isomers ( 1–8 ) of HNSO, of which four ( 1–4 ) have already been realized experimentally. Of the remaining four ( 5–8 ), at least two ( 5, 7 ) can be generated experimentally. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 相似文献
4.
Summary The kinetics of the silver(I)-catalysed oxidation of malonic acid by peroxodiphosphate (pdp) was studied in acetate buffers. The rate law as represented by-d[pdp]/dt = {(k
1
K
inf2
sup-1
[H+]2 + k
2[H+] + k
3
K
3)/ ([H+]2/K
2 + [H+] + K
3)}[pdp][Ag(I)] conforms to the proposed mechanism. The rate is independent of malonic acid concentrations. Acetate ions do not affect the rate; however, the rate decreases as the ionic strength increases. A probable portrait of reaction events is suggested. A comparative analysis of the reactivity pattern of malonic acid towards peroxodiphosphate and peroxodisulphate in presence of silver(I) has been made. 相似文献
5.
This paper reports the extension of earlier work (Dawar and Chandra, 2012) [27] by including the influence of low values of electric field on diffusion limited aggregation (DLA) patterns in polymer electrolyte composites. Subsequently, specified cut-off value of voltage has been determined. Below the cut-off voltage, the growth becomes direction independent (i.e., random) and gives rise to ramified DLA patterns while above the cut-off, growth is governed by diffusion, convection and migration. These three terms (i.e., diffusion, convection and migration) lead to structural transition that varies from dense branched morphology (DBM) to chain-like growth to dendritic growth, i.e., from high field region (A) to constant field region (B) to low field region (C), respectively. The paper further explores the growth under different kinds of electrode geometries (circular and square electrode geometry). A qualitative explanation for fractal growth phenomena at applied voltage based on Nernst–Planck equation has been proposed. 相似文献
6.
A diethanolamine stabilized precursor sol has been utilized for studying the effect of sol aging and annealing temperature
on key properties of TiO2 films. X-ray diffraction investigations have shown increased crystallite size in the films as a function of both sol aging
and the thermal treatment. Fourier transform infrared studies have elucidated that cleavage of the bond involving diethanolamine
and the alkoxide in the films requires high temperature annealing treatment upon the use of aged sol for the deposition of
the films. Multiple step chronoamperometry has shown the ion storage capacity of the films increases as a function of sol
aging, with the highest extent of Li ion insertion being obtained for films produced from as-prepared and aged sols and subsequently
annealed at, 300 and 350 °C, respectively. Films with excellent optical quality were obtained. Ellipsometry revealed that
the refractive indices of the films vary from 1.67 to 2.02. The highest thickness obtained in these films was nearly 900 nm.
The bandgaps of the films for both direct and indirect transitions decreased as a function of precursor sol’s aging. In addition,
although the indirect bandgap values have shown a decrease with increasing annealing temperature, the direct bandgap values
reveal a slight increase as a function of annealing temperature. 相似文献
7.
V. R. Sinha Amita Renu Chadha Honey Goel 《Journal of inclusion phenomena and macrocyclic chemistry》2010,66(3-4):381-392
The objectives of the present investigation were to prepare and characterize solid inclusion complexes of Etodolac (ETD) with β-cyclodextrin (β-CD) in order to study the effect of complexation on the dissolution rate of ETD, a hydrophobic guest molecule. Phase solubility curve was classified as a typical AL-type for the cyclodextrins (CD’s), showing that soluble complex was formed. The inclusion complexes in the molar ratio of 1:1 and 1:2 (β-CD–ETD) were prepared by various methods such as kneading, co-evaporation and in molar ratio of 1:1 by spray dried technique respectively. The molecular behaviors of ETD in all samples were characterized by nuclear magnetic resonance (NMR) spectroscopy, fourier-transform infrared (FTIR) spectroscopy, differential scanning calorimetry (DSC) and powder X-ray diffraction (PXRD) studies and Scanning Electron microscopy (SEM) analysis. The results of these studies indicated that complexes prepared by kneading, co-evaporation and spray drying techniques showed inclusion of the ETD molecule into the CD’s cavities. The highest improvement in in vitro dissolution profiles was observed in complexes prepared with spray dried technique. Mean in vitro dissolution time indicated significant difference between the release profiles of ETD from complexes and physical mixtures and from pure ETD. 相似文献
8.
Mukesh Yadav Amita Lavania Radha Tomar G. B. K. S. Prasad Shalini Jain Hariom Yadav 《Applied biochemistry and biotechnology》2010,160(8):2388-2400
In present study, we investigated hypoglycemic and antihyperglycemic potential of five extracts (water, ethanol, methanol,
hexane, and chloroform) of four plants (i.e., seeds of Eugenia jambolana, fruits of Momordica charantia, leaves of Gymnema sylvestre, and seeds of Trigonella foenum graecum) alone and/or in combination with glimepiride in rats. Ethanol extract of E. jambolana, water extract of M. charantia, ethanol extract of G. sylvestre, and water extract of T. graecum exhibited highest hypoglycemic and antihyperglycemic activity (most active) in rats among all the extracts, while hexane
extracts exhibited least activities. Most active extracts were further studied to dose-dependent (200, 100, and 50 mg/kg body
weight (bw)) hypoglycemic and antihyperglycemic effects alone and in combination with glimepiride (20, 10, and 5 mg/kg bw).
The combination of most active extracts (200 mg/kg bw) and lower dose of glimepiride (5 mg/kg bw) showed safer and potent
hypoglycemic as well as antihyperglycemic activities without creating severe hypoglycemia in normal rats, while higher doses
(200 mg/kg bw of most active extracts, and 10 and 20 mg/kg bw of glimepiride) were generated lethal hypoglycemia in normal
rats. From this study, it may be concluded that the ethanol extract of E. jambolana seeds, water extract of M. charantia fruits, ethanol extract of G. sylvestre leaves, and water extract of T. graecum seeds have higher hypoglycemic and antihyperglycemic potential and may use as complementary medicine to treat the diabetic
population by significantly reducing dose of standard drugs. 相似文献
9.
Aejazur Rahman Saumya S Srivastava Amita Sneh Neesar Ahmed Musti V Krishnasastry 《BMC biochemistry》2010,11(1):35
Background
Mycobacterium tuberculosis is a virulent bacillus causing tuberculosis, a disease responsible for million deaths each year worldwide. In order to understand its mechanism of pathogenesis in humans and to help control tuberculosis, functions of numerous Mycobacterium tuberculosis genes are being characterized. In this study we report the dual functionality of tlyA gene product of Mycobacterium tuberculosis annotated as Rv1694, a 268 amino acid long basic protein. 相似文献10.
A time-dependent generalized non-linear Schr?dinger equation (GNLSE) of motion was earlier derived in our laboratory by combining
density functional theory and quantum fluid dynamics in three-dimensional space. In continuation of the work reported previously,
the GNLSE is applied to provide additional knowledge on the femtosecond dynamics of the electron density in the hydrogen molecule
interacting with high-intensity laser fields. For this purpose, the GNLSE is solved numerically for many time-steps over a
total interaction time of 100 fs, by employing a finite-difference scheme. Various time-dependent (TD) quantities, namely,
electron density, ground-state survival probability and dipole moment have been obtained for two laser wavelengths and four
different intensities. The high-order harmonics generation (HHG) is also examined. The present approach goes beyond the linear
response formalism and, in principle, calculates the TD electron density to all orders of change.
Dedicated to Prof. D Mukherjee on his 60th birthday 相似文献